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PUBCHEM-ZINC05760641

 MMsINC code: MMs03374016
Type: Ionized
Formula: C12H19ClN5O2-
SMILES:   Clc1nc(nc(n1)NCCCCCC(=O)[O-])NC(C)C
InChI:   InChI=1/C12H20ClN5O2/c1-8(2)15-12-17-10(13)16-11(18-12)14-7-5-3-4-6-9(19)20/h8H,3-7H2,1-2H3,(H,19,20)(H2,14,15,16,17,18)/p-1

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Potential Energy
Epot(MMFF94)=-66.4968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.77 g/mol  logS: -3.98057  SlogP: 1.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236287  Sterimol/B1: 2.2089  Sterimol/B2: 4.01456  Sterimol/B3: 4.39413
  Sterimol/B4: 5.69617  Sterimol/L: 19.7609 
 
 Surface and Volume Properties
  Accessible surface: 586.36  Positive charged surface: 369.166  Negative charged surface: 217.194  Volume: 277
  Hydrophobic surface: 354.829  Hydrophilic surface: 231.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03374015
PUBCHEM-ZINC05760641